Column

Illustrating the behavior of the Badapple scoring function.

score = sActive / (sTested + median(sTested)) * aActive / (aTested + median(aTested)) * wActive / (wTested + median(wTested)) * 1e5

Where

• sTested (substances tested) = # tested substances containing this scaffold
• sActive (substances active) = # active substances containing this scaffold
• aTested (assays tested) = # assays with tested compounds containing this scaffold
• aActive (assays active) = # assays with active compounds containing this scaffold
• wTested (samples tested) = # samples (wells) containing this scaffold
• wActive (samples active) = # active samples (wells) containing this scaffold

Normalizing aggregate statistic parameters from PubChem assays (“Badapple: promiscuity patterns from noisy evidence”, Yang JJ, Ursu O, Lipinski CA, Sklar LA, Oprea TI Bologa CG, J. Cheminfo. 8:29 (2016), DOI: 10.1186/s13321-016-0137-3).

 [1] "min_sTotal: 1"         "max_sTotal: 35884"    
 [3] "min_sTested: 0"        "med_sTested: 2"       
 [5] "max_sTested: 32346"    "min_sActive: 0"       
 [7] "med_sActive: 1"        "max_sActive: 20074"   
 [9] "min_aTested: 0"        "med_aTested: 453"     
[11] "max_aTested: 528"      "min_aActive: 0"       
[13] "med_aActive: 3"        "max_aActive: 508"     
[15] "min_wTested: 0"        "med_wTested: 517"     
[17] "max_wTested: 11603660" "min_wActive: 0"       
[19] "med_wActive: 3"        "max_wActive: 93128"   

Column